(2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol

C24H32O10 — CID 162855719

IUPAC(2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol
SMILESOc1ccc(CC[C@H](O)C[C@H](CCc2ccc(O)c(O)c2)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C24H32O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,15-16,21-32H,1-2,5-6,11-12H2/t15-,16-,21+,22-,23+,24-/m0/s1
InChIKeyYADPIIYIQKBQFD-CVQDTCRUSA-N
MW480.51 g/mol
LogP0.65
Rot. Bonds10

About (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162855719) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol
PubChem CID162855719
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name(2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol
SMILESOc1ccc(CC[C@H](O)C[C@H](CCc2ccc(O)c(O)c2)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C24H32O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,15-16,21-32H,1-2,5-6,11-12H2/t15-,16-,21+,22-,23+,24-/m0/s1
InChIKeyYADPIIYIQKBQFD-CVQDTCRUSA-N
XLogP0.65
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 50.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 58249325
(2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57332766
(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57332765
(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10896097
(2R,3S,4S,5S,6S)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162963247
1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 74203441
[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 44602673
(2R,3R,4S,5R)-2-pentan-3-yloxyoxane-3,4,5-triol
CID 70508112
(2S,3R,4S,5R)-2-(1,3-diaminopropan-2-yloxy)oxane-3,4,5-triol
CID 10799040
2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol
CID 75181127
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one
CID 155406364

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol (CID 162855719) is (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol is Oc1ccc(CC[C@H](O)C[C@H](CCc2ccc(O)c(O)c2)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is YADPIIYIQKBQFD-CVQDTCRUSA-N. The full InChI is InChI=1S/C24H32O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,15-16,21-32H,1-2,5-6,11-12H2/t15-,16-,21+,22-,23+,24-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 480.51 g/mol, XLogP of 0.65, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162855719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).